(4aS,8aR)-6-(2-methylpyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 615183
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C19H24N4OS/c1-14-20-9-6-18(21-14)22-10-8-17-15(13-22)4-5-19(24)23(17)11-7-16-3-2-12-25-16/h2-3,6,9,12,15,17H,4-5,7-8,10-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: XQYXCSVTNHXDNI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methylpyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methylpyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-methylpyrimidin-4-yl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0259666
• LogD (pH = 7.4): 2.847397
• Log P: 2.8817992
• 摩尔折射率: 100.8191 cm^3
• 极化性: 37.860703 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4